UIP
Summary
| Name: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE |
| Formula: | C26 H30 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 446.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide |
| OpenEye OEToolkits | 1.5.0 | 4-[(1R,3aS,4R,5S,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C(CC)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CCCC34)Cc5ccc6OCOc6c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C2C3CCCN3C(C2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | RCAUWWFTOCHSJH-KEXZDOINSA-N |
